REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r1p_1_D DATA FIRST_RESID 55 DATA SEQUENCE IEFPEWFHEG LSRHQAENLL MGKDIGFFII RASQSSPGDF SISVRHEDDV DATA SEQUENCE QHFKVMRDTK GNYFLWTEKF PSLNKLVDYY RTTSISKQKQ VFLRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 I HA 0.000 nan 4.170 nan 0.000 0.288 55 I C 0.000 176.148 176.117 0.052 0.000 1.063 55 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 55 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 56 E N 0.619 120.931 120.200 0.187 0.000 2.583 56 E HA 0.314 4.664 4.350 0.000 0.000 0.204 56 E C -0.725 175.473 176.600 -0.671 0.000 0.860 56 E CA 0.380 56.567 56.400 -0.356 0.000 1.473 56 E CB 1.438 30.702 29.700 -0.728 0.000 1.469 56 E HN 0.144 nan 8.360 nan 0.000 0.788 57 F N 0.162 120.334 119.950 0.370 0.000 2.574 57 F HA 0.320 4.847 4.527 0.000 0.000 0.313 57 F C -2.199 173.721 175.800 0.200 0.000 1.130 57 F CA -2.435 55.697 58.000 0.219 0.000 0.936 57 F CB 1.410 40.499 39.000 0.149 0.000 1.219 57 F HN -0.196 nan 8.300 nan 0.000 0.445 58 P HA -0.153 nan 4.420 nan 0.000 0.218 58 P C 0.945 178.331 177.300 0.143 0.000 1.148 58 P CA 1.582 64.752 63.100 0.117 0.000 0.822 58 P CB 0.205 31.956 31.700 0.085 0.000 0.784 59 E N -0.547 119.736 120.200 0.139 0.000 2.033 59 E HA -0.212 4.139 4.350 0.000 0.000 0.199 59 E C 1.304 178.126 176.600 0.370 0.000 1.011 59 E CA 0.475 56.901 56.400 0.045 0.000 0.815 59 E CB -1.374 28.238 29.700 -0.147 0.000 0.755 59 E HN 0.311 nan 8.360 nan 0.000 0.451 60 W N 2.160 123.616 121.300 0.260 0.000 2.454 60 W HA -0.177 4.483 4.660 0.000 0.000 0.347 60 W C 0.044 176.745 176.519 0.303 0.000 1.251 60 W CA -0.563 56.977 57.345 0.325 0.000 1.427 60 W CB 0.225 29.887 29.460 0.337 0.000 1.248 60 W HN 0.107 nan 8.180 nan 0.000 0.627 61 F N 2.537 122.384 119.950 -0.171 0.000 2.429 61 F HA 0.225 4.752 4.527 0.000 0.000 0.348 61 F C -0.072 175.677 175.800 -0.086 0.000 1.109 61 F CA -0.465 57.497 58.000 -0.063 0.000 1.232 61 F CB 0.259 39.228 39.000 -0.051 0.000 1.157 61 F HN 0.179 nan 8.300 nan 0.000 0.564 62 H N 4.714 123.713 119.070 -0.119 0.000 2.818 62 H HA 0.159 4.715 4.556 0.000 0.000 0.269 62 H C -0.320 174.885 175.328 -0.204 0.000 1.277 62 H CA -0.425 55.523 56.048 -0.167 0.000 1.290 62 H CB 0.330 30.086 29.762 -0.010 0.000 1.479 62 H HN 0.794 nan 8.280 nan 0.000 0.507 63 E N 0.779 120.738 120.200 -0.402 0.000 2.436 63 E HA 0.071 4.421 4.350 0.000 0.000 0.262 63 E C 1.138 177.712 176.600 -0.043 0.000 1.063 63 E CA 0.638 56.883 56.400 -0.257 0.000 0.944 63 E CB 0.571 30.077 29.700 -0.324 0.000 0.950 63 E HN 0.860 nan 8.360 nan 0.000 0.444 64 G N 1.332 110.152 108.800 0.033 0.000 2.189 64 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 64 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 64 G C -0.124 174.793 174.900 0.029 0.000 0.975 64 G CA 0.214 45.326 45.100 0.019 0.000 0.644 64 G HN 0.328 nan 8.290 nan 0.000 0.537 65 L N 2.455 123.713 121.223 0.057 0.000 2.276 65 L HA 0.687 5.027 4.340 0.000 0.000 0.286 65 L C 1.090 177.974 176.870 0.024 0.000 1.061 65 L CA 0.078 54.950 54.840 0.053 0.000 0.807 65 L CB 1.262 43.373 42.059 0.087 0.000 1.177 65 L HN 0.535 nan 8.230 nan 0.000 0.429 66 S N 4.525 120.227 115.700 0.003 0.000 2.614 66 S HA 0.255 4.725 4.470 0.000 0.000 0.265 66 S C 1.300 175.860 174.600 -0.067 0.000 1.303 66 S CA -0.077 58.098 58.200 -0.042 0.000 1.000 66 S CB 0.767 63.944 63.200 -0.038 0.000 0.935 66 S HN 0.796 nan 8.310 nan 0.000 0.551 67 R N 0.306 120.693 120.500 -0.189 0.000 2.094 67 R HA -0.186 4.154 4.340 0.000 0.000 0.239 67 R C 1.820 178.022 176.300 -0.164 0.000 1.137 67 R CA 2.116 58.029 56.100 -0.311 0.000 0.943 67 R CB -0.684 29.246 30.300 -0.617 0.000 0.850 67 R HN 0.853 nan 8.270 nan 0.000 0.433 68 H N 0.131 119.189 119.070 -0.021 0.000 2.428 68 H HA -0.026 4.530 4.556 0.000 0.000 0.296 68 H C 2.090 177.439 175.328 0.036 0.000 1.062 68 H CA 1.280 57.342 56.048 0.024 0.000 1.350 68 H CB -0.078 29.688 29.762 0.006 0.000 1.403 68 H HN 0.444 nan 8.280 nan 0.000 0.533 69 Q N 0.342 120.216 119.800 0.123 0.000 2.084 69 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 69 Q C 2.533 178.576 176.000 0.070 0.000 0.978 69 Q CA 1.330 57.182 55.803 0.081 0.000 0.844 69 Q CB -0.028 28.741 28.738 0.052 0.000 0.898 69 Q HN 0.409 nan 8.270 nan 0.000 0.426 70 A N 1.127 123.990 122.820 0.071 0.000 1.933 70 A HA -0.232 4.088 4.320 0.000 0.000 0.218 70 A C 1.789 179.441 177.584 0.112 0.000 1.175 70 A CA 1.473 53.550 52.037 0.066 0.000 0.628 70 A CB -0.352 18.710 19.000 0.103 0.000 0.814 70 A HN 0.346 nan 8.150 nan 0.000 0.444 71 E N 0.021 120.325 120.200 0.175 0.000 2.077 71 E HA -0.179 4.171 4.350 0.000 0.000 0.193 71 E C 1.703 178.361 176.600 0.097 0.000 0.989 71 E CA 1.164 57.659 56.400 0.158 0.000 0.800 71 E CB -0.200 29.629 29.700 0.216 0.000 0.746 71 E HN 0.531 nan 8.360 nan 0.000 0.452 72 N N 0.669 119.421 118.700 0.086 0.000 2.188 72 N HA -0.104 4.636 4.740 0.000 0.000 0.184 72 N C 1.825 177.358 175.510 0.037 0.000 1.018 72 N CA 0.821 53.903 53.050 0.054 0.000 0.858 72 N CB -0.120 38.396 38.487 0.049 0.000 0.989 72 N HN 0.159 nan 8.380 nan 0.000 0.426 73 L N 0.082 121.326 121.223 0.035 0.000 2.109 73 L HA 0.013 4.354 4.340 0.000 0.000 0.207 73 L C 1.869 178.745 176.870 0.009 0.000 1.086 73 L CA 0.643 55.492 54.840 0.016 0.000 0.760 73 L CB -0.159 41.903 42.059 0.005 0.000 0.910 73 L HN 0.118 nan 8.230 nan 0.000 0.437 74 L N -1.310 119.933 121.223 0.033 0.000 2.446 74 L HA -0.056 4.284 4.340 0.000 0.000 0.219 74 L C 2.406 179.305 176.870 0.048 0.000 1.116 74 L CA -0.014 54.856 54.840 0.049 0.000 0.844 74 L CB -0.103 42.013 42.059 0.094 0.000 0.970 74 L HN 0.254 nan 8.230 nan 0.000 0.457 75 M N -0.430 119.196 119.600 0.043 0.000 2.279 75 M HA -0.048 4.432 4.480 0.000 0.000 0.264 75 M C 2.044 178.354 176.300 0.016 0.000 1.062 75 M CA 1.168 56.490 55.300 0.038 0.000 1.099 75 M CB -1.390 31.232 32.600 0.037 0.000 1.394 75 M HN 0.241 nan 8.290 nan 0.000 0.426 76 G N 0.088 108.886 108.800 -0.004 0.000 3.026 76 G HA2 -0.024 3.936 3.960 0.000 0.000 0.208 76 G HA3 -0.024 3.936 3.960 0.000 0.000 0.208 76 G C 0.803 175.658 174.900 -0.075 0.000 1.169 76 G CA 0.157 45.239 45.100 -0.031 0.000 0.788 76 G HN 0.229 nan 8.290 nan 0.000 0.533 77 K N 0.333 120.688 120.400 -0.075 0.000 2.346 77 K HA 0.377 4.697 4.320 0.000 0.000 0.238 77 K C -1.032 175.564 176.600 -0.007 0.000 1.039 77 K CA -0.817 55.367 56.287 -0.172 0.000 0.861 77 K CB 1.288 33.591 32.500 -0.328 0.000 1.278 77 K HN -0.120 nan 8.250 nan 0.000 0.460 78 D N 0.685 121.120 120.400 0.058 0.000 2.383 78 D HA 0.247 4.887 4.640 0.000 0.000 0.248 78 D C 0.574 177.062 176.300 0.313 0.000 1.170 78 D CA -0.344 53.785 54.000 0.214 0.000 0.977 78 D CB 0.572 41.543 40.800 0.285 0.000 1.120 78 D HN 0.285 nan 8.370 nan 0.000 0.481 79 I N 0.490 121.183 120.570 0.204 0.000 2.845 79 I HA 0.047 4.217 4.170 0.000 0.000 0.296 79 I C 1.749 177.955 176.117 0.149 0.000 1.216 79 I CA 0.941 62.329 61.300 0.147 0.000 1.438 79 I CB 0.015 38.065 38.000 0.083 0.000 1.342 79 I HN 0.704 nan 8.210 nan 0.000 0.577 80 G N 4.840 113.695 108.800 0.092 0.000 2.241 80 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 80 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 80 G C 0.245 175.234 174.900 0.149 0.000 0.998 80 G CA -0.528 44.606 45.100 0.058 0.000 0.621 80 G HN 0.438 nan 8.290 nan 0.000 0.519 81 F N 1.313 121.373 119.950 0.182 0.000 2.506 81 F HA 0.561 5.088 4.527 0.000 0.000 0.351 81 F C 0.813 176.780 175.800 0.278 0.000 1.136 81 F CA 0.733 58.853 58.000 0.200 0.000 1.298 81 F CB 0.430 39.482 39.000 0.086 0.000 1.145 81 F HN 0.336 nan 8.300 nan 0.000 0.593 82 F N 0.794 120.876 119.950 0.221 0.000 2.686 82 F HA 0.824 5.351 4.527 0.000 0.000 0.311 82 F C -1.859 174.033 175.800 0.154 0.000 1.128 82 F CA -1.745 56.347 58.000 0.154 0.000 0.946 82 F CB 1.157 40.217 39.000 0.100 0.000 1.336 82 F HN 0.205 nan 8.300 nan 0.000 0.457 83 I N 2.604 123.287 120.570 0.189 0.000 2.607 83 I HA 0.432 4.602 4.170 0.000 0.000 0.290 83 I C -1.126 175.172 176.117 0.301 0.000 1.129 83 I CA -0.708 60.622 61.300 0.051 0.000 1.042 83 I CB 2.351 40.253 38.000 -0.162 0.000 1.242 83 I HN 0.550 nan 8.210 nan 0.000 0.421 84 I N 6.496 127.303 120.570 0.396 0.000 2.359 84 I HA 0.502 4.672 4.170 0.000 0.000 0.294 84 I C -0.150 176.279 176.117 0.520 0.000 0.987 84 I CA -0.479 61.120 61.300 0.498 0.000 1.225 84 I CB 1.151 39.505 38.000 0.589 0.000 1.366 84 I HN 0.569 nan 8.210 nan 0.000 0.466 85 R N 4.644 125.435 120.500 0.485 0.000 2.739 85 R HA 0.820 5.160 4.340 0.000 0.000 0.271 85 R C -1.403 175.038 176.300 0.234 0.000 1.010 85 R CA -1.018 55.337 56.100 0.425 0.000 0.897 85 R CB 1.614 32.054 30.300 0.235 0.000 1.236 85 R HN 0.535 nan 8.270 nan 0.000 0.466 86 A N 1.628 124.430 122.820 -0.030 0.000 2.404 86 A HA 0.263 4.583 4.320 0.000 0.000 0.273 86 A C 0.235 177.665 177.584 -0.258 0.000 1.144 86 A CA -0.256 51.430 52.037 -0.585 0.000 0.806 86 A CB 0.661 19.281 19.000 -0.633 0.000 1.080 86 A HN 0.669 nan 8.150 nan 0.000 0.509 87 S N 1.749 117.285 115.700 -0.273 0.000 2.549 87 S HA 0.070 4.540 4.470 0.000 0.000 0.286 87 S C 1.085 175.593 174.600 -0.154 0.000 1.314 87 S CA -0.048 58.051 58.200 -0.168 0.000 1.062 87 S CB 0.343 63.453 63.200 -0.151 0.000 0.865 87 S HN 0.749 nan 8.310 nan 0.000 0.498 88 Q N 2.600 122.328 119.800 -0.119 0.000 2.259 88 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 88 Q C 2.344 178.289 176.000 -0.093 0.000 0.938 88 Q CA 1.085 56.831 55.803 -0.096 0.000 0.872 88 Q CB -0.153 28.537 28.738 -0.080 0.000 0.971 88 Q HN 0.932 nan 8.270 nan 0.000 0.494 89 S N -0.282 115.355 115.700 -0.106 0.000 2.423 89 S HA 0.013 4.483 4.470 0.000 0.000 0.231 89 S C 1.163 175.714 174.600 -0.082 0.000 1.014 89 S CA 0.379 58.524 58.200 -0.092 0.000 0.965 89 S CB 0.156 63.293 63.200 -0.106 0.000 0.785 89 S HN -0.028 nan 8.310 nan 0.000 0.495 90 S N 3.334 118.979 115.700 -0.092 0.000 2.252 90 S HA 0.479 4.949 4.470 0.000 0.000 0.187 90 S C -2.882 171.659 174.600 -0.099 0.000 1.587 90 S CA -1.304 56.846 58.200 -0.084 0.000 1.215 90 S CB 1.047 64.199 63.200 -0.080 0.000 1.085 90 S HN 0.251 nan 8.310 nan 0.000 0.466 91 P HA 0.193 nan 4.420 nan 0.000 0.262 91 P C 1.030 178.270 177.300 -0.101 0.000 1.182 91 P CA 1.154 64.192 63.100 -0.103 0.000 0.761 91 P CB 0.415 32.071 31.700 -0.073 0.000 0.795 92 G N 1.901 110.617 108.800 -0.140 0.000 2.213 92 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 92 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 92 G C -0.060 174.785 174.900 -0.092 0.000 0.991 92 G CA -0.290 44.748 45.100 -0.102 0.000 0.629 92 G HN 0.503 nan 8.290 nan 0.000 0.517 93 D N 0.046 120.369 120.400 -0.129 0.000 2.264 93 D HA 0.662 5.302 4.640 0.000 0.000 0.249 93 D C -0.063 176.108 176.300 -0.216 0.000 1.070 93 D CA -0.014 53.937 54.000 -0.082 0.000 0.912 93 D CB 0.832 41.592 40.800 -0.066 0.000 1.193 93 D HN 0.061 nan 8.370 nan 0.000 0.427 94 F N 0.172 120.127 119.950 0.008 0.000 2.470 94 F HA 0.415 4.942 4.527 0.000 0.000 0.329 94 F C 0.641 176.478 175.800 0.062 0.000 1.072 94 F CA -0.355 57.675 58.000 0.051 0.000 0.989 94 F CB 1.657 40.722 39.000 0.109 0.000 1.193 94 F HN 0.013 nan 8.300 nan 0.000 0.481 95 S N 2.525 118.375 115.700 0.249 0.000 2.542 95 S HA 0.679 5.149 4.470 0.000 0.000 0.293 95 S C -0.909 173.866 174.600 0.293 0.000 1.089 95 S CA -0.639 57.684 58.200 0.205 0.000 0.961 95 S CB 1.589 64.855 63.200 0.110 0.000 1.062 95 S HN 0.355 nan 8.310 nan 0.000 0.483 96 I N 2.176 122.929 120.570 0.305 0.000 2.382 96 I HA 0.324 4.494 4.170 0.000 0.000 0.286 96 I C -0.266 176.094 176.117 0.407 0.000 1.002 96 I CA -0.316 61.188 61.300 0.339 0.000 1.135 96 I CB 1.701 39.834 38.000 0.222 0.000 1.288 96 I HN 0.406 nan 8.210 nan 0.000 0.448 97 S N 5.383 121.311 115.700 0.380 0.000 2.480 97 S HA 0.602 5.072 4.470 0.000 0.000 0.286 97 S C -0.239 174.533 174.600 0.287 0.000 1.180 97 S CA -0.568 57.815 58.200 0.304 0.000 1.075 97 S CB 1.605 64.990 63.200 0.308 0.000 0.996 97 S HN 0.332 nan 8.310 nan 0.000 0.487 98 V N 3.849 123.921 119.914 0.263 0.000 2.569 98 V HA 0.406 4.526 4.120 0.000 0.000 0.301 98 V C -0.120 176.174 176.094 0.334 0.000 1.044 98 V CA -1.012 61.489 62.300 0.334 0.000 0.874 98 V CB 1.723 33.767 31.823 0.367 0.000 1.002 98 V HN 0.728 nan 8.190 nan 0.000 0.424 99 R N 3.356 124.010 120.500 0.256 0.000 2.446 99 R HA 0.215 4.555 4.340 0.000 0.000 0.314 99 R C -0.244 176.166 176.300 0.182 0.000 1.003 99 R CA 0.685 56.920 56.100 0.226 0.000 1.018 99 R CB -0.464 29.961 30.300 0.208 0.000 0.945 99 R HN 0.759 nan 8.270 nan 0.000 0.419 100 H N 1.040 120.157 119.070 0.079 0.000 2.645 100 H HA 0.203 4.759 4.556 0.000 0.000 0.308 100 H C 0.752 176.117 175.328 0.061 0.000 1.495 100 H CA -0.343 55.745 56.048 0.068 0.000 1.518 100 H CB 0.592 30.385 29.762 0.051 0.000 1.752 100 H HN 0.707 nan 8.280 nan 0.000 0.797 101 E N -0.171 120.129 120.200 0.168 0.000 2.051 101 E HA -0.175 4.175 4.350 0.000 0.000 0.192 101 E C 0.324 176.979 176.600 0.093 0.000 0.991 101 E CA 1.572 58.035 56.400 0.104 0.000 0.799 101 E CB 0.191 29.941 29.700 0.083 0.000 0.748 101 E HN 0.517 nan 8.360 nan 0.000 0.449 102 D N -0.078 120.378 120.400 0.093 0.000 2.417 102 D HA 0.051 4.691 4.640 0.000 0.000 0.207 102 D C -0.188 176.146 176.300 0.057 0.000 1.075 102 D CA 0.426 54.464 54.000 0.062 0.000 0.851 102 D CB 0.472 41.300 40.800 0.046 0.000 0.976 102 D HN 0.266 nan 8.370 nan 0.000 0.505 103 D N -1.551 118.895 120.400 0.076 0.000 2.851 103 D HA 0.214 4.854 4.640 0.000 0.000 0.339 103 D C -1.073 175.266 176.300 0.065 0.000 1.347 103 D CA -0.750 53.279 54.000 0.048 0.000 0.888 103 D CB 1.311 42.115 40.800 0.007 0.000 1.431 103 D HN -0.271 nan 8.370 nan 0.000 0.509 104 V N 0.216 120.133 119.914 0.006 0.000 2.487 104 V HA 0.524 4.644 4.120 0.000 0.000 0.298 104 V C -0.469 175.467 176.094 -0.263 0.000 1.028 104 V CA -0.468 61.813 62.300 -0.031 0.000 0.860 104 V CB 1.287 33.108 31.823 -0.003 0.000 0.991 104 V HN 0.463 nan 8.190 nan 0.000 0.427 105 Q N 3.014 122.596 119.800 -0.365 0.000 2.445 105 Q HA 0.655 4.995 4.340 0.000 0.000 0.281 105 Q C -1.432 174.174 176.000 -0.657 0.000 1.101 105 Q CA -0.960 54.488 55.803 -0.592 0.000 0.833 105 Q CB 2.809 31.144 28.738 -0.671 0.000 1.416 105 Q HN 0.731 nan 8.270 nan 0.000 0.451 106 H N 0.223 119.136 119.070 -0.262 0.000 2.717 106 H HA 0.463 5.019 4.556 0.000 0.000 0.366 106 H C -1.284 173.785 175.328 -0.431 0.000 1.132 106 H CA -0.427 55.531 56.048 -0.151 0.000 1.180 106 H CB 1.162 30.872 29.762 -0.086 0.000 1.678 106 H HN 0.434 nan 8.280 nan 0.000 0.537 107 F N 0.989 120.974 119.950 0.058 0.000 2.507 107 F HA 0.285 4.812 4.527 0.000 0.000 0.325 107 F C 0.540 176.300 175.800 -0.067 0.000 1.116 107 F CA -0.849 57.102 58.000 -0.082 0.000 0.930 107 F CB 2.048 40.959 39.000 -0.149 0.000 1.146 107 F HN 0.237 nan 8.300 nan 0.000 0.447 108 K N 2.504 122.910 120.400 0.011 0.000 2.234 108 K HA 0.522 4.842 4.320 0.000 0.000 0.282 108 K C -1.009 175.564 176.600 -0.046 0.000 1.039 108 K CA -0.470 55.807 56.287 -0.016 0.000 0.928 108 K CB 1.054 33.507 32.500 -0.077 0.000 1.039 108 K HN 0.516 nan 8.250 nan 0.000 0.470 109 V N 6.457 126.379 119.914 0.013 0.000 2.439 109 V HA 0.070 4.190 4.120 0.000 0.000 0.271 109 V C 0.353 176.356 176.094 -0.151 0.000 1.040 109 V CA -0.151 62.144 62.300 -0.009 0.000 1.002 109 V CB 0.601 32.513 31.823 0.149 0.000 1.000 109 V HN 0.784 nan 8.190 nan 0.000 0.477 110 M N 5.998 125.353 119.600 -0.408 0.000 2.342 110 M HA 0.635 5.115 4.480 0.000 0.000 0.332 110 M C -0.115 175.747 176.300 -0.730 0.000 1.166 110 M CA -0.379 54.480 55.300 -0.734 0.000 1.086 110 M CB 1.467 33.197 32.600 -1.451 0.000 1.541 110 M HN 0.458 nan 8.290 nan 0.000 0.462 111 R N 1.045 121.277 120.500 -0.446 0.000 2.808 111 R HA 0.591 4.931 4.340 0.000 0.000 0.272 111 R C -1.115 175.224 176.300 0.065 0.000 0.995 111 R CA -0.790 55.194 56.100 -0.193 0.000 0.917 111 R CB 1.504 31.675 30.300 -0.215 0.000 1.217 111 R HN 0.767 nan 8.270 nan 0.000 0.471 112 D N -1.834 118.641 120.400 0.125 0.000 2.525 112 D HA 0.215 4.855 4.640 0.000 0.000 0.249 112 D C 0.800 177.112 176.300 0.020 0.000 1.072 112 D CA -0.555 53.513 54.000 0.113 0.000 1.067 112 D CB 0.373 41.254 40.800 0.135 0.000 1.282 112 D HN 0.429 nan 8.370 nan 0.000 0.587 113 T N -2.621 111.943 114.554 0.017 0.000 2.995 113 T HA -0.065 4.285 4.350 0.000 0.000 0.269 113 T C 1.325 176.022 174.700 -0.005 0.000 1.091 113 T CA 0.779 62.879 62.100 0.001 0.000 1.128 113 T CB -0.288 68.582 68.868 0.004 0.000 0.891 113 T HN 0.366 nan 8.240 nan 0.000 0.492 114 K N 0.794 121.192 120.400 -0.002 0.000 2.365 114 K HA 0.261 4.581 4.320 0.000 0.000 0.199 114 K C 1.612 178.209 176.600 -0.005 0.000 1.045 114 K CA 0.530 56.816 56.287 -0.002 0.000 0.962 114 K CB -0.155 32.343 32.500 -0.002 0.000 0.759 114 K HN 0.560 nan 8.250 nan 0.000 0.469 115 G N 1.091 109.873 108.800 -0.030 0.000 2.159 115 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 115 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 115 G C -0.277 174.566 174.900 -0.095 0.000 0.986 115 G CA -0.441 44.611 45.100 -0.081 0.000 0.651 115 G HN 0.183 nan 8.290 nan 0.000 0.523 116 N N -0.115 118.584 118.700 -0.002 0.000 2.340 116 N HA 0.424 5.164 4.740 0.000 0.000 0.236 116 N C -0.457 175.081 175.510 0.046 0.000 1.296 116 N CA 0.579 53.697 53.050 0.113 0.000 0.896 116 N CB 0.255 38.812 38.487 0.117 0.000 1.127 116 N HN 0.244 nan 8.380 nan 0.000 0.442 117 Y N -0.041 120.399 120.300 0.233 0.000 2.446 117 Y HA 0.547 5.097 4.550 0.000 0.000 0.345 117 Y C -0.054 176.113 175.900 0.446 0.000 0.984 117 Y CA -0.979 57.259 58.100 0.230 0.000 1.058 117 Y CB 1.183 39.738 38.460 0.159 0.000 1.220 117 Y HN 0.439 nan 8.280 nan 0.000 0.455 118 F N -0.692 119.430 119.950 0.287 0.000 2.719 118 F HA 0.611 5.138 4.527 0.000 0.000 0.309 118 F C -1.352 174.554 175.800 0.177 0.000 1.138 118 F CA -1.188 56.975 58.000 0.272 0.000 0.943 118 F CB 0.897 39.966 39.000 0.116 0.000 1.304 118 F HN 0.321 nan 8.300 nan 0.000 0.445 119 L N -0.508 120.920 121.223 0.342 0.000 2.547 119 L HA 0.333 4.673 4.340 0.000 0.000 0.218 119 L C 0.518 177.330 176.870 -0.095 0.000 1.048 119 L CA 0.479 55.281 54.840 -0.064 0.000 0.859 119 L CB 0.420 42.304 42.059 -0.291 0.000 1.128 119 L HN 0.810 nan 8.230 nan 0.000 0.483 120 W N -1.371 120.182 121.300 0.423 0.000 4.485 120 W HA 0.125 4.785 4.660 0.000 0.000 0.171 120 W C 1.902 178.576 176.519 0.258 0.000 3.441 120 W CA 0.139 57.674 57.345 0.317 0.000 1.218 120 W CB 0.338 29.968 29.460 0.284 0.000 2.098 120 W HN -0.389 nan 8.180 nan 0.000 0.366 121 T N -0.941 113.877 114.554 0.439 0.000 3.125 121 T HA 0.068 4.418 4.350 0.000 0.000 0.252 121 T C -0.229 174.433 174.700 -0.064 0.000 0.981 121 T CA -0.040 62.131 62.100 0.118 0.000 1.069 121 T CB -0.110 68.810 68.868 0.087 0.000 1.091 121 T HN -0.209 nan 8.240 nan 0.000 0.460 122 E N 2.599 122.762 120.200 -0.061 0.000 2.465 122 E HA 0.128 4.479 4.350 0.000 0.000 0.260 122 E C -0.526 175.659 176.600 -0.692 0.000 0.980 122 E CA 0.587 56.720 56.400 -0.446 0.000 0.927 122 E CB 0.365 29.646 29.700 -0.699 0.000 0.934 122 E HN 0.244 nan 8.360 nan 0.000 0.459 123 K N 3.041 122.955 120.400 -0.809 0.000 2.156 123 K HA 0.521 4.841 4.320 0.000 0.000 0.250 123 K C -0.927 175.066 176.600 -1.012 0.000 0.955 123 K CA -0.696 55.184 56.287 -0.677 0.000 0.855 123 K CB 1.092 33.389 32.500 -0.339 0.000 1.101 123 K HN 0.338 nan 8.250 nan 0.000 0.434 124 F N 1.077 121.062 119.950 0.059 0.000 2.588 124 F HA 0.290 4.817 4.527 0.000 0.000 0.310 124 F C -1.701 174.182 175.800 0.138 0.000 1.082 124 F CA -2.081 55.940 58.000 0.034 0.000 0.929 124 F CB 1.732 40.719 39.000 -0.022 0.000 1.254 124 F HN 0.391 nan 8.300 nan 0.000 0.455 125 P HA 0.035 nan 4.420 nan 0.000 0.240 125 P C -0.180 177.241 177.300 0.201 0.000 1.190 125 P CA 0.575 63.800 63.100 0.208 0.000 0.781 125 P CB 0.746 32.509 31.700 0.104 0.000 0.931 126 S N -1.688 114.009 115.700 -0.005 0.000 2.607 126 S HA 0.301 4.771 4.470 0.000 0.000 0.273 126 S C 0.445 174.574 174.600 -0.785 0.000 1.148 126 S CA -0.766 57.157 58.200 -0.461 0.000 0.833 126 S CB 1.070 64.109 63.200 -0.269 0.000 1.130 126 S HN -0.131 nan 8.310 nan 0.000 0.470 127 L N 1.914 122.449 121.223 -1.145 0.000 2.046 127 L HA 0.104 4.444 4.340 0.000 0.000 0.208 127 L C 2.007 178.580 176.870 -0.495 0.000 1.077 127 L CA 2.085 56.446 54.840 -0.798 0.000 0.747 127 L CB -1.372 40.267 42.059 -0.700 0.000 0.896 127 L HN 0.891 nan 8.230 nan 0.000 0.432 128 N N -0.612 117.798 118.700 -0.484 0.000 2.069 128 N HA -0.189 4.551 4.740 0.000 0.000 0.191 128 N C 1.733 177.019 175.510 -0.374 0.000 1.031 128 N CA 1.199 53.984 53.050 -0.442 0.000 0.852 128 N CB -0.027 38.177 38.487 -0.471 0.000 1.018 128 N HN 0.167 nan 8.380 nan 0.000 0.423 129 K N 0.540 120.741 120.400 -0.331 0.000 2.148 129 K HA -0.082 4.238 4.320 0.000 0.000 0.204 129 K C 2.002 178.224 176.600 -0.630 0.000 1.050 129 K CA 0.381 56.488 56.287 -0.300 0.000 0.942 129 K CB -0.560 31.881 32.500 -0.098 0.000 0.724 129 K HN 0.330 nan 8.250 nan 0.000 0.446 130 L N 0.765 121.527 121.223 -0.768 0.000 2.017 130 L HA -0.183 4.157 4.340 0.000 0.000 0.208 130 L C 2.143 178.673 176.870 -0.567 0.000 1.073 130 L CA 1.098 55.276 54.840 -1.102 0.000 0.745 130 L CB -0.241 41.554 42.059 -0.440 0.000 0.894 130 L HN -0.156 nan 8.230 nan 0.000 0.432 131 V N 0.239 119.931 119.914 -0.369 0.000 2.332 131 V HA -0.320 3.800 4.120 0.000 0.000 0.248 131 V C 2.188 178.127 176.094 -0.259 0.000 1.055 131 V CA 2.166 64.294 62.300 -0.286 0.000 1.038 131 V CB -0.697 30.991 31.823 -0.225 0.000 0.651 131 V HN 0.521 nan 8.190 nan 0.000 0.450 132 D N -1.421 118.817 120.400 -0.270 0.000 2.117 132 D HA -0.175 4.465 4.640 0.000 0.000 0.198 132 D C 1.901 178.087 176.300 -0.189 0.000 0.982 132 D CA 1.290 55.169 54.000 -0.202 0.000 0.828 132 D CB -0.296 40.392 40.800 -0.187 0.000 0.967 132 D HN 0.581 nan 8.370 nan 0.000 0.464 133 Y N 0.140 120.169 120.300 -0.451 0.000 2.151 133 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 133 Y C 1.522 177.151 175.900 -0.452 0.000 1.166 133 Y CA 1.648 59.462 58.100 -0.476 0.000 1.163 133 Y CB -0.341 37.680 38.460 -0.731 0.000 0.974 133 Y HN 0.037 nan 8.280 nan 0.000 0.511 134 Y N -0.050 120.203 120.300 -0.079 0.000 2.502 134 Y HA 0.069 4.619 4.550 0.000 0.000 0.295 134 Y C 1.911 177.742 175.900 -0.114 0.000 1.193 134 Y CA 0.025 58.057 58.100 -0.114 0.000 1.295 134 Y CB -0.053 38.310 38.460 -0.160 0.000 1.059 134 Y HN 0.046 nan 8.280 nan 0.000 0.514 135 R N -0.779 119.693 120.500 -0.046 0.000 2.193 135 R HA -0.043 4.297 4.340 0.000 0.000 0.213 135 R C 1.606 177.916 176.300 0.016 0.000 1.055 135 R CA 1.736 57.827 56.100 -0.015 0.000 0.995 135 R CB -0.138 30.114 30.300 -0.081 0.000 0.893 135 R HN 0.320 nan 8.270 nan 0.000 0.459 136 T N -4.694 109.837 114.554 -0.040 0.000 2.986 136 T HA 0.157 4.507 4.350 0.000 0.000 0.264 136 T C 0.569 175.296 174.700 0.044 0.000 0.964 136 T CA -0.282 61.756 62.100 -0.104 0.000 0.895 136 T CB 0.751 69.500 68.868 -0.198 0.000 1.163 136 T HN -0.174 nan 8.240 nan 0.000 0.517 137 T N 2.326 116.832 114.554 -0.081 0.000 2.855 137 T HA 0.594 4.944 4.350 0.000 0.000 0.281 137 T C -0.255 174.496 174.700 0.086 0.000 1.007 137 T CA -0.433 61.632 62.100 -0.057 0.000 1.009 137 T CB 1.765 70.288 68.868 -0.576 0.000 0.983 137 T HN 0.210 nan 8.240 nan 0.000 0.455 138 S N 1.819 117.456 115.700 -0.106 0.000 2.516 138 S HA 0.144 4.614 4.470 0.000 0.000 0.282 138 S C 1.356 175.941 174.600 -0.025 0.000 1.286 138 S CA -0.551 57.406 58.200 -0.406 0.000 1.066 138 S CB -0.246 62.685 63.200 -0.448 0.000 0.884 138 S HN 0.692 nan 8.310 nan 0.000 0.491 139 I N 4.530 125.028 120.570 -0.120 0.000 2.546 139 I HA 0.001 4.171 4.170 0.000 0.000 0.255 139 I C 1.045 177.159 176.117 -0.005 0.000 1.163 139 I CA 0.525 61.645 61.300 -0.299 0.000 1.457 139 I CB 0.040 37.635 38.000 -0.675 0.000 1.092 139 I HN 0.567 nan 8.210 nan 0.000 0.434 140 S N 0.423 116.144 115.700 0.035 0.000 2.525 140 S HA 0.178 4.648 4.470 0.000 0.000 0.278 140 S C 0.875 175.474 174.600 -0.001 0.000 1.234 140 S CA -0.676 57.652 58.200 0.214 0.000 1.058 140 S CB 0.834 64.148 63.200 0.190 0.000 0.983 140 S HN 0.122 nan 8.310 nan 0.000 0.495 141 K N 3.276 123.648 120.400 -0.047 0.000 2.379 141 K HA 0.159 4.479 4.320 0.000 0.000 0.194 141 K C 1.581 178.131 176.600 -0.083 0.000 1.031 141 K CA 0.664 56.835 56.287 -0.194 0.000 1.037 141 K CB 0.008 32.259 32.500 -0.415 0.000 0.824 141 K HN 0.659 nan 8.250 nan 0.000 0.516 142 Q N -0.129 119.671 119.800 -0.000 0.000 2.200 142 Q HA 0.067 4.407 4.340 0.000 0.000 0.197 142 Q C 0.629 176.634 176.000 0.010 0.000 0.953 142 Q CA 0.822 56.633 55.803 0.013 0.000 0.851 142 Q CB 0.576 29.343 28.738 0.047 0.000 0.938 142 Q HN -0.044 nan 8.270 nan 0.000 0.488 143 K N 0.369 120.781 120.400 0.021 0.000 2.378 143 K HA 0.278 4.598 4.320 0.000 0.000 0.244 143 K C -0.826 175.722 176.600 -0.086 0.000 1.039 143 K CA -0.508 55.775 56.287 -0.008 0.000 0.863 143 K CB 1.717 34.233 32.500 0.028 0.000 1.326 143 K HN -0.026 nan 8.250 nan 0.000 0.460 144 Q N 1.524 121.256 119.800 -0.114 0.000 2.323 144 Q HA 0.262 4.602 4.340 0.000 0.000 0.257 144 Q C -0.749 175.034 176.000 -0.361 0.000 1.022 144 Q CA -0.165 55.468 55.803 -0.283 0.000 0.919 144 Q CB 0.873 29.555 28.738 -0.093 0.000 1.220 144 Q HN 0.160 nan 8.270 nan 0.000 0.427 145 V N 4.987 124.546 119.914 -0.592 0.000 2.488 145 V HA 0.381 4.501 4.120 0.000 0.000 0.293 145 V C -0.920 174.832 176.094 -0.571 0.000 1.027 145 V CA -0.662 61.366 62.300 -0.454 0.000 0.862 145 V CB 0.775 32.339 31.823 -0.432 0.000 1.008 145 V HN 0.521 nan 8.190 nan 0.000 0.428 146 F N 3.994 123.890 119.950 -0.091 0.000 2.436 146 F HA 0.593 5.120 4.527 0.000 0.000 0.340 146 F C 0.403 176.132 175.800 -0.119 0.000 1.113 146 F CA -0.830 57.114 58.000 -0.094 0.000 1.022 146 F CB 1.336 40.284 39.000 -0.087 0.000 1.128 146 F HN 0.199 nan 8.300 nan 0.000 0.466 147 L N 4.574 125.801 121.223 0.007 0.000 2.456 147 L HA 0.416 4.756 4.340 0.000 0.000 0.272 147 L C 0.146 177.007 176.870 -0.016 0.000 1.189 147 L CA -0.037 54.743 54.840 -0.099 0.000 0.846 147 L CB 0.522 42.332 42.059 -0.414 0.000 1.111 147 L HN 0.777 nan 8.230 nan 0.000 0.475 148 R N 0.895 121.400 120.500 0.007 0.000 2.734 148 R HA 0.728 5.068 4.340 0.000 0.000 0.271 148 R C -1.998 174.132 176.300 -0.283 0.000 1.021 148 R CA -1.009 54.996 56.100 -0.159 0.000 0.893 148 R CB 1.934 32.027 30.300 -0.346 0.000 1.244 148 R HN 0.583 nan 8.270 nan 0.000 0.464 149 D N 0.000 120.249 120.400 -0.252 0.000 6.856 149 D HA 0.000 4.640 4.640 0.000 0.000 0.175 149 D CA 0.000 53.918 54.000 -0.136 0.000 0.868 149 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683